Compile Data Set for Download or QSAR

Found 139 hits with Last Name = 'qiao' and Initial = 'xp'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aurora kinase A (Homo sapiens (Human))	BDBM50004205 (MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Inhibition of Aurora A (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126885 BindingDB Entry DOI: 10.7270/Q27P92X1
					More data for this Ligand-Target Pair
Aurora kinase C (Homo sapiens (Human))	BDBM50004205 (MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB NCI pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged Aurora C (1 to 309 residues) (unknown origin) expressed in baculovirus expression system				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126885 BindingDB Entry DOI: 10.7270/Q27P92X1
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50004205 (MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged Aurora B (1 to 403 residues) (unknown origin) expressed in baculovirus expression system				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126885 BindingDB Entry DOI: 10.7270/Q27P92X1
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM50142238 (CHEMBL3759201) Show SMILES Cc1ccc(cc1)-c1ncc(OCC2CCNCC2)cc1-c1ccc(cc1)C#N Show InChI InChI=1S/C25H25N3O/c1-18-2-6-22(7-3-18)25-24(21-8-4-19(15-26)5-9-21)14-23(16-28-25)29-17-20-10-12-27-13-11-20/h2-9,14,16,20,27H,10-13,17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zhengzhou University Curated by ChEMBL					Assay Description Dissociation constant against galectin-3 using competitive fluorescence polarization				Eur J Med Chem 125: 940-951 (2017) Article DOI: 10.1016/j.ejmech.2016.10.021 BindingDB Entry DOI: 10.7270/Q2ZC8597
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM50105417 (CHEMBL1089 | Nardil | PHENELZINE | Phenethyl-hydra...) Show SMILES NNCCc1ccccc1 Show InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zhengzhou University Curated by ChEMBL					Assay Description Dissociation constant against galectin-3 using competitive fluorescence polarization				Eur J Med Chem 125: 940-951 (2017) Article DOI: 10.1016/j.ejmech.2016.10.021 BindingDB Entry DOI: 10.7270/Q2ZC8597
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50466808 (AZD-1152-HQPA | Barasertib) Show SMILES CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 Show InChI InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Inhibition of Aurora B (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126885 BindingDB Entry DOI: 10.7270/Q27P92X1
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570288 (CHEMBL4878552) Show SMILES Cc1ccc(NC(=O)Cn2cc(cn2)-c2ccc3c(NC(=O)c4cnn(C)c4)n[nH]c3c2)cc1C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50004205 (MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.950	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Inhibition of Aurora A (unknown origin) after 1 hr in presence of ATP by Kinase-Glo reagent-based luminescence assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126885 BindingDB Entry DOI: 10.7270/Q27P92X1
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570281 (CHEMBL4858003) Show SMILES Cc1ccc(NC(=O)Cn2cc(cn2)-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570283 (CHEMBL4870465) Show SMILES CC(=O)Nc1n[nH]c2cc(ccc12)-c1cnn(CC(=O)Nc2ccc(C)c(c2)C(F)(F)F)c1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570287 (CHEMBL4872941) Show SMILES Cc1ccc(NC(=O)Cn2cc(cn2)-c2ccc3c(NC(=O)c4cccnc4)n[nH]c3c2)cc1C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570278 (CHEMBL4853592) Show SMILES Cc1ccc(NC(=O)Cn2cc(cn2)-c2ccc3c(N)n[nH]c3c2)cc1C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50365262 ((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...) Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588488 (CHEMBL5192159) Show SMILES Nc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCCCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588489 (CHEMBL5201448) Show SMILES CN1CCN(CC1)c1nc(cn(Cc2ccc(cc2)C(=O)NO)c1=O)-c1cnc(N)nc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588473 (CHEMBL5180796) Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cccc3[nH]ncc23)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Bromodomain-containing protein 2 (Homo sapiens (Human))	BDBM50365262 ((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...) Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD2 BD2 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588491 (CHEMBL5184950) Show SMILES Nc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(Nc2ccccc2)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570277 (CHEMBL4861302) Show SMILES Nc1n[nH]c2cc(ccc12)-c1cnn(CC(=O)Nc2cccc(c2)C(F)(F)F)c1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588490 (CHEMBL5190763) Show SMILES COC1CCN(CC1)c1nc(cn(Cc2ccc(cc2)C(=O)NO)c1=O)-c1cnc(N)nc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588486 (CHEMBL5180870) Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2ccoc2)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588471 (CHEMBL5202725) Show SMILES CNc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570286 (CHEMBL4874982) Show SMILES CN1CCC(CC1)C(=O)Nc1n[nH]c2cc(ccc12)-c1cnn(CC(=O)Nc2ccc(C)c(c2)C(F)(F)F)c1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588477 (CHEMBL5191006) Show SMILES Nc1ccc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50365262 ((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...) Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570276 (CHEMBL4879197) Show SMILES Nc1n[nH]c2cc(ccc12)-c1cnn(CC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)c1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570293 (CHEMBL4871126) Show SMILES Cc1ccc(NC(=O)Cc2ccc(s2)-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570282 (CHEMBL4860732) Show SMILES Fc1c(NC(=O)Cn2cc(cn2)-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cccc1C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50380363 (CHEMBL2017974 | US10173995, Compound 1) Show SMILES Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F Show InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588474 (CHEMBL5192044) Show SMILES Nc1ncc(cn1)-c1cc(N2CCOCC2)c(=O)n(Cc2ccc(cc2)C(=O)NO)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588478 (CHEMBL5174437) Show SMILES Nc1ccc(cc1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588483 (CHEMBL5206969) Show SMILES OCc1cccc(c1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588481 (CHEMBL5175778) Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2ccc(O)cc2)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570280 (CHEMBL4846198) Show SMILES FC(F)(F)c1cc(NC(=O)Cn2cc(cn2)-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)ccc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588466 (CHEMBL5179687) Show SMILES Nc1ncc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588479 (CHEMBL5194733) Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cccnc2)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588482 (CHEMBL5204426) Show SMILES OCc1ccc(cc1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50004205 (MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Inhibition of Aurora B (unknown origin) after 1 hr in presence of ATP by Kinase-Glo reagent-based luminescence assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126885 BindingDB Entry DOI: 10.7270/Q27P92X1
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570285 (CHEMBL4861155) Show SMILES Cc1ccc(NC(=O)Cn2cc(cn2)-c2ccc3c(NC(=O)C4CCCC4)n[nH]c3c2)cc1C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Bromodomain-containing protein 2 (Homo sapiens (Human))	BDBM50556167 (CHEMBL4752543) Show SMILES [#6]-[#8]-c1ccccc1S(=O)(=O)[#7]-c1ccc2-[#7]-[#6](=O)\[#6](=[#6](/[#6])-[#6])-c2c1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD2 BD2 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50556167 (CHEMBL4752543) Show SMILES [#6]-[#8]-c1ccccc1S(=O)(=O)[#7]-c1ccc2-[#7]-[#6](=O)\[#6](=[#6](/[#6])-[#6])-c2c1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50556176 (CHEMBL4758631) Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6](=O)-[#7]-c2ccc(-[#7]S(=O)(=O)c3cc(-[#6])ccc3F)cc-12 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588475 (CHEMBL5172884) Show SMILES Nc1ncc(cn1)-c1cc(N2CCOCC2)c(=O)n(Cc2ccc(cc2)C(=O)NO)c1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50556172 (CHEMBL4743540) Show SMILES [#6]-[#8]-c1ccc(Br)cc1S(=O)(=O)[#7]-c1ccc2-[#7]-[#6](=O)\[#6](=[#6](/[#6])-[#6])-c2c1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588484 (CHEMBL5182660) Show SMILES Cn1cc(cn1)-c1cn(Cc2ccc(cc2)C(=O)NO)c(=O)c(n1)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50556171 (CHEMBL4748720) Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6](=O)-[#7]-c2ccc(-[#7]S(=O)(=O)[#6]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)cc-12 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50570279 (CHEMBL4873983) Show SMILES Nc1n[nH]c2cc(ccc12)-c1cnn(CC(=O)Nc2cccc(c2F)C(F)(F)F)c1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shif...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113192 BindingDB Entry DOI: 10.7270/Q2WQ07J0
					More data for this Ligand-Target Pair
Bromodomain-containing protein 2 (Homo sapiens (Human))	BDBM50556172 (CHEMBL4743540) Show SMILES [#6]-[#8]-c1ccc(Br)cc1S(=O)(=O)[#7]-c1ccc2-[#7]-[#6](=O)\[#6](=[#6](/[#6])-[#6])-c2c1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD2 BD2 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50588472 (CHEMBL5170590) Show SMILES ONC(=O)c1ccc(Cn2cc(nc(N3CCOCC3)c2=O)-c2cccc(O)c2)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117067 BindingDB Entry DOI: 10.7270/Q2W3818R
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50556172 (CHEMBL4743540) Show SMILES [#6]-[#8]-c1ccc(Br)cc1S(=O)(=O)[#7]-c1ccc2-[#7]-[#6](=O)\[#6](=[#6](/[#6])-[#6])-c2c1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112780 BindingDB Entry DOI: 10.7270/Q2WM1J2S
					More data for this Ligand-Target Pair

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